/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | wannier_proj.f90 | 42 INTEGER :: current_spin, npw, i,j,k, ierr, ibnd, iwan local 47 current_spin = 1 48 IF (lsda) current_spin = isk(ik) 64 do j=1,wan_in(iwan,current_spin)%ning 67 CMPLX(wan_in(iwan,current_spin)%ing(j)%c,0.d0,KIND=DP) * & 68 swfcatom(k,wan_in(iwan,current_spin)%ing(j)%iatomwfc) 87 if( et(ibnd,ik) < wan_in(iwan,current_spin)%bands_from ) pp(iwan,ibnd) = ZERO 88 if( et(ibnd,ik) > wan_in(iwan,current_spin)%bands_to ) pp(iwan,ibnd) = ZERO 90 if( (ibnd < INT(wan_in(iwan,current_spin)%bands_from)) & 91 .OR. ( ibnd > INT(wan_in(iwan,current_spin)%bands_to) )) then
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H A D | work_function.f90 | 18 USE lsda_mod, ONLY : nspin, current_spin 55 DO current_spin=1,nspin0 59 aux(:) = rho%of_r(:,current_spin) + rho_core(:)/nspin0 62 raux1(1:dfftp%nnr) = rho%of_r(1:dfftp%nnr,current_spin) + rho_core(1:dfftp%nnr)/nspin0 66 aux(:) = vltot(:) + v%of_r(:,current_spin) 68 aux(:) = aux(:) - vxc(:,current_spin) 71 vaux1(1:dfftp%nnr) = vltot(1:dfftp%nnr) + v%of_r(1:dfftp%nnr,current_spin) 72 vaux2(1:dfftp%nnr) = vaux1(1:dfftp%nnr) -vxc(1:dfftp%nnr,current_spin) 81 IF (current_spin==1) THEN 116 IF (current_spin==1) THEN
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H A D | wannier_enrg.f90 | 21 use lsda_mod, only: current_spin, lsda, nspin, isk 31 current_spin = 1 34 IF (lsda) current_spin = isk(ik) 38 enrg(i,current_spin) = enrg(i,current_spin) + pp(i,j)*conjg(pp(i,j))*wk(ik)*et(j,ik)
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H A D | local_dos1d.f90 | 22 USE lsda_mod, ONLY: current_spin 164 becsum(ijh,na,current_spin) = & 165 becsum(ijh,na,current_spin) + w1 * & 171 becsum(ijh,na,current_spin) = & 172 becsum(ijh,na,current_spin) + w1 * & 187 becsum(ijh,na,current_spin) = & 188 becsum(ijh,na,current_spin) + w1 * 2.d0 * & 194 becsum(ijh,na,current_spin) = & 195 becsum(ijh,na,current_spin) + w1 * 2.d0 * &
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H A D | local_dos.f90 | 36 USE lsda_mod, ONLY : lsda, nspin, current_spin, isk 153 IF (lsda) current_spin = isk (ik) 237 rho%of_r(ir,current_spin)=rho%of_r(ir,current_spin)+& 244 rho%of_r(ir,current_spin)=rho%of_r(ir,current_spin) + & 319 becsum(ijh,na,current_spin) = & 320 becsum(ijh,na,current_spin) + w1 * & 323 becsum(ijh,na,current_spin) = & 324 becsum(ijh,na,current_spin) + w1 * & 331 becsum(ijh,na,current_spin) = & 335 becsum(ijh,na,current_spin) = & [all …]
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H A D | wannier_ham.f90 | 86 USE lsda_mod, ONLY: isk, current_spin, lsda, nspin 122 current_spin = 1 132 IF (lsda) current_spin = isk(ik) 142 n_from = int (wan_in(i,current_spin)%bands_from ) 143 n_to = int (wan_in(i,current_spin)%bands_to ) 146 ham(i,j,current_spin) = ham(i,j,current_spin) + & 149 hamh(i,j,current_spin) = hamh(i,j,current_spin) + &
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H A D | projwfc_box.f90 | 31 USE lsda_mod, ONLY: nspin, isk, current_spin, lsda 224 IF ( lsda ) current_spin = isk(ik) 312 USE lsda_mod, ONLY: nspin, isk, current_spin 369 current_spin = 1 390 IF ( nspin == 2 ) current_spin = isk ( ik ) 399 dosbox(ie,ibox,current_spin,ikeff) = & 400 dosbox(ie,ibox,current_spin,ikeff) + & 407 dostot(ie,current_spin,ikeff) = dostot(ie,current_spin,ikeff) + &
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | set_spin_vars.f90 | 10 npol, nspin, nspin_lsda, nspin_mag, nspin_gga, current_spin ) argument 17 INTEGER, INTENT(OUT) :: current_spin local 28 current_spin = -1 43 current_spin = 1 53 current_spin = 1
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H A D | wannier_occ.f90 | 21 USE lsda_mod, ONLY: current_spin, lsda, nspin, isk 35 current_spin = 1 38 IF (lsda) current_spin = isk(ik) 43 occ(i,j,current_spin) = occ(i,j,current_spin) + pp(i,k) * &
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H A D | force_hub.f90 | 126 IF (lsda) current_spin = isk(ik) 300 USE lsda_mod, ONLY : nspin, current_spin 391 dns(m1,m2,current_spin,na) = dns(m1,m2,current_spin,na) + & 424 dns(m1,m2,current_spin,na) = dns(m1,m2,current_spin,na) + & 479 USE lsda_mod, ONLY : nspin, current_spin 547 dns(m1,m2,current_spin,na) = dns(m1,m2,current_spin,na) + & 572 dns(m1,m2,current_spin,na) = dns(m1,m2,current_spin,na) + & 625 USE lsda_mod, ONLY : nspin, current_spin 737 dnsg(m2,m1,viz,na1,current_spin) = & 801 dnsg(m2,m1,viz,na1,current_spin) = & [all …]
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H A D | new_nsg.f90 | 28 USE lsda_mod, ONLY : lsda, current_spin, nspin, isk 74 IF (lsda) current_spin = isk(ik) 119 nrg(m2,m1,viz,na1,current_spin) = & 159 nrg(m2,m1,viz,na1,current_spin) = & 160 nrg(m2,m1,viz,na1,current_spin) + & 164 nrg(m2,m1,viz,na1,current_spin) = & 165 nrg(m2,m1,viz,na1,current_spin) + & 203 nrg(m2,m1,viz,na1,current_spin) = & 204 ( nrg(m2,m1,viz,na1,current_spin) + & 206 nrg(m1,m2,find_viz(na2,na1),na2,current_spin) = & [all …]
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H A D | vhpsi.f90 | 22 USE lsda_mod, ONLY : current_spin 101 v%ns(1,1,current_spin,na),2*Hubbard_lmax+1, & 111 vaux(:,:) = v%ns(:,:,current_spin,na) 156 v%nsb(1,1,current_spin,na),ldmx_b, & 170 v%nsb(ldim0+1,ldim0+1,current_spin,na), & 187 vaux(:,:) = v%nsb(:,:,current_spin,na) 316 ANY(v_nsg(:,:,viz,na1,current_spin).NE.0.0d0)) ) THEN 358 rvaux(m2,m1) = DBLE( (v_nsg(m2, m1, viz, na1, current_spin))) * 0.5d0 397 vaux(m2,m1) = CONJG( (v_nsg(m2, m1, viz, na1, current_spin))) * 0.5d0 481 rvaux(m2,m1) = DBLE(v_nsg(m2, m1, viz, na1, current_spin)) * 0.5d0 [all …]
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H A D | sum_band.f90 | 26 USE lsda_mod, ONLY : lsda, nspin, current_spin, isk 293 IF ( lsda ) current_spin = isk(ik) 452 rho%kin_r(ir,current_spin) = & 453 rho%kin_r(ir,current_spin) + & 466 CALL tg_reduce_rho( rho%of_r, tg_rho, current_spin, dffts ) 552 IF ( lsda ) current_spin = isk(ik) 907 INTEGER, INTENT(IN) :: current_spin local 1085 becsum(ijh,na,current_spin) = & 1087 if (tqr) ebecsum(ijh,na,current_spin) = & 1090 becsum(ijh,na,current_spin) = & [all …]
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H A D | stres_mgga.f90 | 27 USE lsda_mod, ONLY : lsda, nspin, current_spin, isk 50 current_spin=1 76 IF ( lsda ) current_spin = isk(ik) 120 crosstaus(ir,ipol,current_spin) = crosstaus(ir,ipol,current_spin) +&
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H A D | compute_becsum.f90 | 19 USE lsda_mod, ONLY : lsda, nspin, current_spin, isk 57 IF ( lsda ) current_spin = isk(ik) 65 CALL sum_bec( ik, current_spin, ibnd_start, ibnd_end, this_bgrp_nbnd )
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | compute_becsum_ph.f90 | 23 USE lsda_mod, ONLY : current_spin, isk, lsda 51 if (lsda) current_spin = isk (ikk) 73 becsum(ijh,na,current_spin) = & 74 becsum(ijh,na,current_spin) + wgg1 * & 94 becsum(ijh,na,current_spin) = & 95 becsum(ijh,na,current_spin)+wgg1 * 2.d0 * &
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H A D | compute_alphasum.f90 | 25 USE lsda_mod, ONLY : current_spin, isk, lsda 62 if (lsda) current_spin = isk (ikk) 87 alphasum(ijh,ipol,na,current_spin) = & 88 alphasum(ijh,ipol,na,current_spin) + 2.d0*wgg1*& 113 alphasum(ijh,ipol,na,current_spin) = & 114 alphasum(ijh,ipol,na,current_spin) + &
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H A D | compute_drhous.f90 | 23 USE lsda_mod, ONLY : lsda, nspin, current_spin, isk 82 if (lsda) current_spin = isk (ikk) 107 call incdrhous (drhous (1, current_spin, nu_i), weight, ik, & 108 dbecsum (1, 1, current_spin, nu_i), evcr, wgg, becq, alpq, nu_i)
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H A D | dnsq_scf.f90 | 38 USE lsda_mod, ONLY : lsda, nspin, current_spin, isk 91 IF (lsda) current_spin = isk(ikk) 161 … dnsscf(m1,m2,current_spin,nah,ipert) = dnsscf(m1,m2,current_spin,nah,ipert) + & 176 dnsscf(m1,m2,current_spin,nah,ipert) = & 177 dnsscf(m1,m2,current_spin,nah,ipert) + w1 * def(ipert) * &
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H A D | adddvhubscf.f90 | 39 USE lsda_mod, ONLY : lsda, nspin, current_spin, isk 82 current_spin = isk (ikk) 83 IF (current_spin==1) THEN 140 dnsscf(m1,m2,current_spin,nah,ipert) * &
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H A D | dvqhub_barepsi_us.f90 | 55 USE lsda_mod, ONLY : lsda, current_spin, isk 103 current_spin = isk(ikk) 104 IF (current_spin==1) THEN 260 aux2(ig) = dqsphi(ig,ihubst1) * rho%ns(m1,m2,current_spin,nah) & 262 aux4(ig) = swfcatomkpq(ig,ihubst1) * rho%ns(m1,m2,current_spin,nah) & 265 * dnsbare(m1,m2,current_spin,nah,icart,na) &
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/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
H A D | localdos.f90 | 29 USE lsda_mod, ONLY : nspin, lsda, current_spin, isk 89 if (lsda) current_spin = isk (ik) 148 ldoss (j, current_spin) = ldoss (j, current_spin) + & 174 becsum1 (ijh, na, current_spin) = & 175 becsum1 (ijh, na, current_spin) + w1 * & 191 becsum1 (ijh, na, current_spin) = & 192 becsum1 (ijh, na, current_spin) + w1 * 2.d0 * &
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H A D | adddvscf.f90 | 22 USE lsda_mod, ONLY : lsda, current_spin, isk 67 if (lsda) current_spin = isk(ikk) 98 sum = sum + int3 (ih, jh, na, current_spin, ipert)*&
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/dports/science/quantum-espresso/q-e-qe-6.7.0/HP/src/ |
H A D | hp_dnsq.f90 | 29 USE lsda_mod, ONLY : lsda, nspin, current_spin, isk 110 IF (lsda) current_spin = isk (ikk) 173 dnsq(m1, m2, current_spin, na) = dnsq(m1, m2, current_spin, na) + & 187 dnsq(m1, m2, current_spin, na) = dnsq(m1, m2, current_spin, na) + &
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/ |
H A D | lr_calc_dens.f90 | 41 USE lsda_mod, ONLY : current_spin, isk 523 becsum(ijh,na,current_spin) = & 524 becsum(ijh,na,current_spin) + & 537 becsum(ijh,na,current_spin) = & 538 becsum(ijh,na,current_spin) + & 667 becsum(ijh,na,current_spin) = & 668 becsum(ijh,na,current_spin) + & 683 becsum(ijh,na,current_spin) = & 684 becsum(ijh,na,current_spin) + &
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